/* fc3_normal_squared[num_triplets, num_band0, num_band, num_band] */
void get_interaction(Darray *fc3_normal_squared,
const Darray *frequencies,
const Carray *eigenvectors,
const Iarray *triplets,
const int *grid_address,
const int *mesh,
const Darray *fc3,
const int *atc,
const int *atc_rec,
const char* g_skip,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const double *masses,
const int *p2s_map,
const int *s2p_map,
const int *band_indices,
const int symmetrize_fc3_q,
const double cutoff_frequency,
const double cutoff_hfrequency,
const double cutoff_delta)
{
int i, j, k, gp, num_band, num_band0;
double *freqs[3];
lapack_complex_double *eigvecs[3];
double q[9];
num_band = frequencies->dims[1];
num_band0 = fc3_normal_squared->dims[1];
#pragma omp parallel for private(j, k, q, gp, freqs, eigvecs)
for (i = 0; i < triplets->dims[0]; i++) {
for (j = 0; j < 3; j++) {
gp = triplets->data[i * 3 + j];
for (k = 0; k < 3; k++) {
q[j * 3 + k] = ((double)grid_address[gp * 3 + k]) / mesh[k];
}
freqs[j] = frequencies->data + gp * num_band;
eigvecs[j] = eigenvectors->data + gp * num_band * num_band;
}
if (symmetrize_fc3_q) {
real_to_normal_sym_q((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
freqs,
eigvecs,
fc3,
atc,
atc_rec,
g_skip + i * num_band0 * num_band * num_band,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
cutoff_frequency,
cutoff_hfrequency,
cutoff_delta);
} else {
real_to_normal((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
freqs[0],
freqs[1],
freqs[2],
eigvecs[0],
eigvecs[1],
eigvecs[2],
fc3,
atc,
atc_rec,
g_skip + i * num_band0 * num_band * num_band,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
0,
cutoff_frequency,
cutoff_hfrequency,
cutoff_delta);
}
}
}
static void get_interaction_at_triplet(Darray *fc3_normal_squared,
const int i,
const char *g_zero,
const Darray *frequencies,
const Carray *eigenvectors,
const Iarray *triplets,
const int *grid_address,
const int *mesh,
const Darray *fc3,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const double *masses,
const int *p2s_map,
const int *s2p_map,
const int *band_indices,
const int symmetrize_fc3_q,
const double cutoff_frequency,
const int num_triplets,
const int openmp_at_bands)
{
int j, k, gp, num_band, num_band0;
double *freqs[3];
lapack_complex_double *eigvecs[3];
double q[9];
num_band = frequencies->dims[1];
num_band0 = fc3_normal_squared->dims[1];
for (j = 0; j < 3; j++) {
gp = triplets->data[i * 3 + j];
for (k = 0; k < 3; k++) {
q[j * 3 + k] = ((double)grid_address[gp * 3 + k]) / mesh[k];
}
freqs[j] = frequencies->data + gp * num_band;
eigvecs[j] = eigenvectors->data + gp * num_band * num_band;
}
if (symmetrize_fc3_q) {
real_to_normal_sym_q((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
g_zero + i * num_band0 * num_band * num_band,
freqs,
eigvecs,
fc3,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
cutoff_frequency,
i,
num_triplets,
openmp_at_bands);
} else {
real_to_normal((fc3_normal_squared->data +
i * num_band0 * num_band * num_band),
g_zero + i * num_band0 * num_band * num_band,
freqs[0],
freqs[1],
freqs[2],
eigvecs[0],
eigvecs[1],
eigvecs[2],
fc3,
q, /* q0, q1, q2 */
shortest_vectors,
multiplicity,
masses,
p2s_map,
s2p_map,
band_indices,
num_band0,
num_band,
cutoff_frequency,
i,
num_triplets,
openmp_at_bands);
}
}
